methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate

C29H25N3O4S — CID 102410652

IUPACmethyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate
SMILESC=C[C@@H]1c2ccc(C)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N
InChIInChI=1S/C29H25N3O4S/c1-5-25-24-15-8-20(3)16-26(24)32(37(34,35)23-13-6-19(2)7-14-23)27(29(25,17-30)18-31)21-9-11-22(12-10-21)28(33)36-4/h5-16,25,27H,1H2,2-4H3/t25-,27-/m1/s1
InChIKeyWZELBJFSLLUOQL-XNMGPUDCSA-N
MW511.60 g/mol
LogP5.34
Rot. Bonds5

About methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate

methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate (PubChem CID 102410652) has the molecular formula C29H25N3O4S and a molecular weight of 511.60 g/mol. Its IUPAC name is methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate
PubChem CID102410652
Molecular FormulaC29H25N3O4S
Molecular Weight511.60 g/mol
Exact Mass511.16
IUPAC Namemethyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate
SMILESC=C[C@@H]1c2ccc(C)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N
InChIInChI=1S/C29H25N3O4S/c1-5-25-24-15-8-20(3)16-26(24)32(37(34,35)23-13-6-19(2)7-14-23)27(29(25,17-30)18-31)21-9-11-22(12-10-21)28(33)36-4/h5-16,25,27H,1H2,2-4H3/t25-,27-/m1/s1
InChIKeyWZELBJFSLLUOQL-XNMGPUDCSA-N
XLogP5.34
TPSA111.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.60
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate with MolForge

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Related Compounds

methyl (2R,3S,4R)-2-(1,3-benzodioxol-5-yl)-4-ethenyl-1-(4-methylphenyl)sulfonyl-3-nitro-2,4-dihydroquinoline-3-carboxylate
CID 134954714
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
(2S,3S)-3-ethenyl-6-methoxy-1-(4-methylphenyl)sulfonyl-2-phenyl-2,3-dihydroindole
CID 164667656
ethyl 5-fluoro-3-(4-methoxycarbonylphenyl)-2-(4-methylphenyl)sulfonyl-1-oxo-3,4-dihydroisoquinoline-4-carboxylate
CID 102294383
methyl 4-(3-acetyl-1,1-dicyano-3,10b-dihydro-2H-pyrrolo[2,1-a]isoquinolin-2-yl)benzoate
CID 3154906
methyl 4-methoxy-2-(4-methylphenyl)-1-(4-methylphenyl)sulfonyl-5-oxo-2H-pyrrole-3-carboxylate
CID 10693187
methyl 4-[(4S,5R)-4-bromo-2-(4-methylphenyl)sulfonyl-9-oxo-2-azaspiro[5.5]undeca-7,10-dien-5-yl]benzoate
CID 102291080
methyl 4-(4-sulfamoylphenyl)benzoate
CID 122194771
methyl 2-cyano-1-methoxy-3-(4-methylphenyl)aziridine-2-carboxylate
CID 101238052
dimethyl 5-ethenyl-1-(4-methylphenyl)sulfonyl-2-phenylpyrrolidine-3,3-dicarboxylate
CID 102218557
methyl 4-[2-[methyl-(4-methylphenyl)sulfonylamino]ethynyl]benzoate
CID 53305373

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate?
The IUPAC name of methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate (CID 102410652) is methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate.
What is the SMILES notation for methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate?
The canonical SMILES for methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate is C=C[C@@H]1c2ccc(C)cc2N(S(=O)(=O)c2ccc(C)cc2)[C@H](c2ccc(C(=O)OC)cc2)C1(C#N)C#N.
What is the InChIKey of methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate?
The InChIKey is WZELBJFSLLUOQL-XNMGPUDCSA-N. The full InChI is InChI=1S/C29H25N3O4S/c1-5-25-24-15-8-20(3)16-26(24)32(37(34,35)23-13-6-19(2)7-14-23)27(29(25,17-30)18-31)21-9-11-22(12-10-21)28(33)36-4/h5-16,25,27H,1H2,2-4H3/t25-,27-/m1/s1.
What are the key properties of methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate?
methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate has a molecular weight of 511.60 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(2R,4R)-3,3-dicyano-4-ethenyl-7-methyl-1-(4-methylphenyl)sulfonyl-2,4-dihydroquinolin-2-yl]benzoate is sourced from PubChem (CID 102410652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).